[Wien] Convergence problem

[Laurence Marks]

You almost certainly need to run spin polarized, probably MSR1 (GREED 0.1),
TEMPS (room temp). The convergence is complicated for WC (& simple GGAs)
due to an electronic phase transition between sp & d occupation near the
fixed point.

___________________________
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Dec 28, 2014 10:47 AM, "Muhammad Sajjad" <sajjadpu at gmail.com> wrote:

>  Dear Users
> I am running SCF calculation for Ni with lattice constant of 30 Bohr and
> using WC-GGA. The calculation is not converging even upto 100 iterations
> and more. To solve the problem I have performed following steps
>
>  switched to TEMPS = 0.005 from TETRA
> Changed MSR1 to PRATT
> changed mixing factor (increase and decrease from 0.2)
>
>  Thanking in advance.
>
>  Dr. Sajjad
>
>
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